| PUBCHEM ID |
71314510
|
| UNII |
752E927E0O
|
| Preferred Term |
1-(9H-CARBAZOL-4-YLOXY)-3-(4-(2-HYDROXY-3-((2-(2-METHOXYPHENOXY)ETHYL)AMINO)PROPOXY)-9H-CARBAZOL-9-YL)PROPAN-2-OL
|
| CAS |
1391052-16-6
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cccc1)c1OCCNC[C@@H](COc1cccc2c1c(cccc1)c1n2C[C@@H](COc1c(c(cccc2)c2[nH]2)c2ccc1)O)O
|
| Total Surface Area |
493,93
|
| Relative PSA |
0,19946
|
| TPSA |
110,13
|
| cLogS |
-7,099
|
| MW |
645,754
|
| cLogP |
5,3632
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
4,6585
|
| DrugScore |
0,22343678023113
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1282
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6334
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1673
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3425
|
| Carcinogenicity (Three-class) |
Non-required
|
